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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -129.7895519 | -130.1567550 | 0.3672032 | 0.0000000 | 130.1567550 | ||||||
cm-1 | 3726.0 | 3231.6 | 494.4 | ||||||||
eV | -3531.753 | 0.462 | -3531.291 | -3541.745 | 0.401 | -3541.345 | 9.992 | 0.061 | 10.053 | 0.000 | 3541.745 |